5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 418468
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)noc(c1)COc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C24H26N4O4/c1-16(2)28(14-23-25-11-12-27(23)3)24(29)20-13-17(32-26-20)15-31-22-10-9-21(30-4)18-7-5-6-8-19(18)22/h5-13,16H,14-15H2,1-4H3
• InChIKey: NKAYHYXLORBALQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-isopropyl-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-[(1-methylimidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-isopropyl-5-{[(4-methoxy-1-naphthyl)oxy]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4680426
• LogD (pH = 7.4): 2.9988215
• Log P: 3.016471
• 摩尔折射率: 120.825 cm^3
• 极化性: 46.818768 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.62
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6